PubChemLite - 609796-68-1 (C33H36N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCCCC)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC=C)C

InChI

InChI=1S/C33H36N2O7S/c1-5-8-19-40-24-14-10-22(11-15-24)27-26(28(36)23-12-16-25(17-13-23)41-20-9-6-2)29(37)31(38)35(27)33-34-21(4)30(43-33)32(39)42-18-7-3/h7,10-17,27,36H,3,5-6,8-9,18-20H2,1-2,4H3/b28-26+

InChIKey

VPMRWEGQSFZOGN-BYCLXTJYSA-N

Compound name

prop-2-enyl 2-[(3E)-2-(4-butoxyphenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	605.23158	247.4
[M+Na]+	627.21352	251.2
[M-H]-	603.21702	256.6
[M+NH4]+	622.25812	250.3
[M+K]+	643.18746	245.5
[M+H-H2O]+	587.22156	238.2
[M+HCOO]-	649.22250	257.8
[M+CH3COO]-	663.23815	257.5
[M+Na-2H]-	625.19897	235.1
[M]+	604.22375	256.2
[M]-	604.22485	256.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23158

247.4

[M+Na]+

627.21352

251.2

[M-H]-

603.21702

256.6

[M+NH4]+

622.25812

250.3

[M+K]+

643.18746

245.5

[M+H-H2O]+

587.22156

238.2

[M+HCOO]-

649.22250

257.8

[M+CH3COO]-

663.23815

257.5

[M+Na-2H]-

625.19897

235.1

[M]+

604.22375

256.2

[M]-

604.22485

256.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

609796-68-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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